GENERAL INFO

Title: 000254371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClN2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1030.63218340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3420 -4.4261 0.0012 4.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8702 -77.1073 -82.9346 -4.7564 0.0062 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1030.63218298 Eh
Zero-point correction 0.183687 Eh
Thermal correction to Energy 0.197480 Eh
Thermal correction to Enthalpy 0.198424 Eh
Thermal correction to Gibbs Free Energy 0.141570 Eh
Sum of electronic and zero-point Energies -1030.448496 Eh
Sum of electronic and thermal Energies -1030.434703 Eh
Sum of electronic and thermal Enthalpies -1030.433759 Eh
Sum of electronic and thermal Free Energies -1030.490613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8933 4.3484 0.0001 4.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1485 -78.5174 -82.9338 -6.6705 -0.0002 0.0002

Report data Creative Commons License
This HTML file Creative Commons License